3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane

C129H216F3N4O19S8-5 — CID 157261702

About 3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane

3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane (PubChem CID 157261702) has the molecular formula C129H216F3N4O19S8-5 and a molecular weight of 2440.69 g/mol. Its IUPAC name is 3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane.

Molecular Properties

• Compound Name: 3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane
• PubChem CID: 157261702
• Molecular Formula: C129H216F3N4O19S8-5
• Molecular Weight: 2440.69 g/mol
• Exact Mass: 2438.38
• IUPAC Name: 3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane
• SMILES: CC(C)S(=O)(=O)CC1CCCCC1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCc1ccc(-c2ccco2)cc1C.CCc1ccc(C(=O)C=CN)cc1.CCc1ccc(S(=O)(=O)NC(C)C)cc1.CCc1cccc(OC2CCCCC2)c1.CCc1cccc(S(=O)(=O)NC(C)C)c1.CCc1ncc(C(F)(F)F)cc1C
• InChI: InChI=1S/C14H20O.C13H14O.2C11H17NO2S.C11H13NO.C10H20O2S.C9H10F3N.5C7H14.5C3H8O2S/c1-2-12-7-6-10-14(11-12)15-13-8-4-3-5-9-13;1-3-11-6-7-12(9-10(11)2)13-5-4-8-14-13;1-4-10-5-7-11(8-6-10)15(13,14)12-9(2)3;1-4-10-6-5-7-11(8-10)15(13,14)12-9(2)3;1-2-9-3-5-10(6-4-9)11(13)7-8-12;1-9(2)13(11,12)8-10-6-4-3-5-7-10;1-3-8-6(2)4-7(5-13-8)9(10,11)12;5*1-7-5-3-2-4-6-7;5*1-3(2)6(4)5/h6-7,10-11,13H,2-5,8-9H2,1H3;4-9H,3H2,1-2H3;2*5-9,12H,4H2,1-3H3;3-8H,2,12H2,1H3;9-10H,3-8H2,1-2H3;4-5H,3H2,1-2H3;5*7H,2-6H2,1H3;5*3H,1-2H3,(H,4,5)/p-5
• InChIKey: DSLHXFPTTZVOPM-UHFFFAOYSA-I
• XLogP: 33.22
• TPSA: 405.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2440.69
LogP ≤ 5	33.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane?

The IUPAC name of 3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane (CID 157261702) is 3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane.

What is the SMILES notation for 3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane?

The canonical SMILES for 3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane is CC(C)S(=O)(=O)CC1CCCCC1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCc1ccc(-c2ccco2)cc1C.CCc1ccc(C(=O)C=CN)cc1.CCc1ccc(S(=O)(=O)NC(C)C)cc1.CCc1cccc(OC2CCCCC2)c1.CCc1cccc(S(=O)(=O)NC(C)C)c1.CCc1ncc(C(F)(F)F)cc1C.

What is the InChIKey of 3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane?

The InChIKey is DSLHXFPTTZVOPM-UHFFFAOYSA-I. The full InChI is InChI=1S/C14H20O.C13H14O.2C11H17NO2S.C11H13NO.C10H20O2S.C9H10F3N.5C7H14.5C3H8O2S/c1-2-12-7-6-10-14(11-12)15-13-8-4-3-5-9-13;1-3-11-6-7-12(9-10(11)2)13-5-4-8-14-13;1-4-10-5-7-11(8-6-10)15(13,14)12-9(2)3;1-4-10-6-5-7-11(8-10)15(13,14)12-9(2)3;1-2-9-3-5-10(6-4-9)11(13)7-8-12;1-9(2)13(11,12)8-10-6-4-3-5-7-10;1-3-8-6(2)4-7(5-13-8)9(10,11)12;5*1-7-5-3-2-4-6-7;5*1-3(2)6(4)5/h6-7,10-11,13H,2-5,8-9H2,1H3;4-9H,3H2,1-2H3;2*5-9,12H,4H2,1-3H3;3-8H,2,12H2,1H3;9-10H,3-8H2,1-2H3;4-5H,3H2,1-2H3;5*7H,2-6H2,1H3;5*3H,1-2H3,(H,4,5)/p-5.

What are the key properties of 3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane?

3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane has a molecular weight of 2440.69 g/mol, XLogP of 33.22, 25 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-(4-ethylphenyl)prop-2-en-1-one;1-cyclohexyloxy-3-ethylbenzene;2-(4-ethyl-3-methylphenyl)furan;2-ethyl-3-methyl-5-(trifluoromethyl)pyridine;3-ethyl-N-propan-2-ylbenzenesulfonamide;4-ethyl-N-propan-2-ylbenzenesulfonamide;pentakis(methylcyclohexane);pentakis(propane-2-sulfinate);propan-2-ylsulfonylmethylcyclohexane is sourced from PubChem (CID 157261702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).